Pyrolytic depolymerization mechanism of a lignin model compound with α-O-4 linkage / 生物工程学报
Chinese Journal of Biotechnology
;
(12): 1512-1519, 2015.
Article
in Chinese
| WPRIM
| ID: wpr-337470
ABSTRACT
To understand the pyrolysis mechanism of lignin with α-O-4 linkage, 4-(3-hydroxy-1-phenoxypropyl)-phenol was selected as an α-O-4 type lignin dimer model compound, and its pyrolysis process was studied by density functional theory with M06-2X method at 6-31+G (d,p) level. Equilibrium geometries of the reactant, intermediates, transition states and products were fully optimized. The activation energies in each pyrolysis pathway were calculated. The dimer decomposed mainly through the homolytic cleavage and concerted decomposition of the C(α)-O linkage. Pyrolytic products mainly included various phenolic compounds such as phenol, 4-methylphenol, 4-vinylphenol and p-coumaryl alcohol, as well as light compounds such as ethanol, methanol and formaldehyde. Pyrolytic depolymerization process has its potential in biomass-based fuels.
Full text:
Available
Index:
WPRIM (Western Pacific)
Main subject:
Phenols
/
Propionates
/
Chemistry
/
Biomass
/
Cresols
/
Ethanol
/
Methanol
/
Biofuels
/
Formaldehyde
/
Hot Temperature
Language:
Chinese
Journal:
Chinese Journal of Biotechnology
Year:
2015
Type:
Article
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